2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate

C13H15Cl3N8O4 — CID 155545198

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1nccc(N)n1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl3N8O4/c1-7-19-6-9(24(26)27)23(7)4-5-28-12(25)22-10(13(14,15)16)21-11-18-3-2-8(17)20-11/h2-3,6,10H,4-5H2,1H3,(H,22,25)(H3,17,18,20,21)
InChIKeyLQXWRBFCWYVCBL-UHFFFAOYSA-N
MW453.67 g/mol
LogP2.01
Rot. Bonds7

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate (PubChem CID 155545198) has the molecular formula C13H15Cl3N8O4 and a molecular weight of 453.67 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate
PubChem CID155545198
Molecular FormulaC13H15Cl3N8O4
Molecular Weight453.67 g/mol
Exact Mass452.03
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1nccc(N)n1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl3N8O4/c1-7-19-6-9(24(26)27)23(7)4-5-28-12(25)22-10(13(14,15)16)21-11-18-3-2-8(17)20-11/h2-3,6,10H,4-5H2,1H3,(H,22,25)(H3,17,18,20,21)
InChIKeyLQXWRBFCWYVCBL-UHFFFAOYSA-N
XLogP2.01
TPSA163.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate (CID 155545198) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1nccc(N)n1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate?
The InChIKey is LQXWRBFCWYVCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3N8O4/c1-7-19-6-9(24(26)27)23(7)4-5-28-12(25)22-10(13(14,15)16)21-11-18-3-2-8(17)20-11/h2-3,6,10H,4-5H2,1H3,(H,22,25)(H3,17,18,20,21).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate has a molecular weight of 453.67 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-[1-[(4-aminopyrimidin-2-yl)amino]-2,2,2-trichloroethyl]carbamate is sourced from PubChem (CID 155545198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).